2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide

• ChemBase ID: 115556
• Molecular Formular: C8H13N5OS2
• Molecular Mass: 259.35172
• Monoisotopic Mass: 259.05615206
• SMILES: c1(sc(nn1)SCC(=O)N)N1CCNCC1
• Canonical SMILES: NC(=O)CSc1nnc(s1)N1CCNCC1
• InChI: InChI=1S/C8H13N5OS2/c9-6(14)5-15-8-12-11-7(16-8)13-3-1-10-2-4-13/h10H,1-5H2,(H2,9,14)
• InChIKey: URYGAYKDCDSPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• IUPAC Traditional name: 2-{[5-(piperazin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetamide
• Synonyms: 2-[(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)thio]acetamide trifluoroacetate

Database IDs

• MDL Number: MFCD16661060
• PubChem SID: 162100104
• PubChem CID: 33677722

CALCULATED PROPERTIES

• Acid pKa: 15.02301
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1993723
• LogD (pH = 7.4): -1.5647402
• Log P: -0.32316867
• Molar Refractivity: 66.3331 cm^3
• Polarizability: 24.622173 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.914

Product Information

• Purity: 95+%
• Salt Data: CF3COOH